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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:31:13 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039152

Secondary Accession Numbers

HMDB39152

Metabolite Identification

Common Name

Flavidulol A

Description

Flavidulol A belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Flavidulol A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make flavidulol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Flavidulol A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039152
     RDKit          3D
Flavidulol A
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.2184    1.4048   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.0843   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.0062   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.7861    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.8398    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -2.0878    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -3.1695    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.3046    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.2308   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.8015   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    2.0963   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    2.1847    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    3.5275    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.9537    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.3550    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -0.6082   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.4977   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -2.4055   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -1.7069    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.4573   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.7607   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.4005    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.5649    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.5108    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -3.4378    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.1264   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    0.3883   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.0606   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    4.0941    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    4.0620    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    3.4197    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.3842   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.6441    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.2652    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    1.1131    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.4849   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -2.6518   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -1.8636   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -3.3241   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.8788    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.6938    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  9  3  1  0
 19  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv0541 05061310532D          

 19 20  0  0  0  0            999 V2000
    6.1282    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039152

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6-

> <INCHI_KEY>
SZKZGGBNARQQFB-HWBZFXJUSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.730590055840395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.505417324666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.661353243855007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822212224562149

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
81.18549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039152
     RDKit          3D
Flavidulol A
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.2184    1.4048   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.0843   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.0062   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.7861    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.8398    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -2.0878    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -3.1695    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.3046    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.2308   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.8015   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    2.0963   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    2.1847    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    3.5275    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.9537    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.3550    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -0.6082   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.4977   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -2.4055   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -1.7069    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.4573   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.7607   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.4005    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.5649    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.5108    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -3.4378    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.1264   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    0.3883   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.0606   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    4.0941    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    4.0620    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    3.4197    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.3842   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.6441    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.2652    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    1.1131    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.4849   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -2.6518   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -1.8636   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -3.3241   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.8788    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.6938    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  9  3  1  0
 19  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.439   6.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.070  -1.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.032   6.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.439   2.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.439   3.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.534   0.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.070   5.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.605   4.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.032   2.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.032   3.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.605   0.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.534   4.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.070   0.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.700   3.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.700   2.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.366   1.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.366   4.487   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.366  -0.133   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.366   6.027   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   19                                                            
CONECT    4    5    6                                                       
CONECT    5    4   12                                                       
CONECT    6    4   13                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   13   15                                                       
CONECT   12    1    5    7                                                  
CONECT   13    2    6   11                                                  
CONECT   14    8   15   17                                                  
CONECT   15   11   14   16                                                  
CONECT   16    9   15   18                                                  
CONECT   17   10   14   19                                                  
CONECT   18   16                                                            
CONECT   19    3   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0039152
HETATM    1  C1  UNL     1       4.218   1.405  -0.888  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.873   1.084  -0.898  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.319  -0.006  -0.209  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.195  -0.786   0.514  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.657  -1.840   1.182  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.288  -2.088   1.117  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.809  -3.169   1.828  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.390  -1.305   0.386  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.945  -0.231  -0.293  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.299   0.801  -1.156  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.058   2.096  -0.512  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.065   2.185   0.421  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.346   3.528   0.999  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.683   0.954   0.735  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.008   0.355   0.659  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.986  -0.608  -0.545  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.011  -1.498  -0.575  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.062  -2.405  -1.816  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.046  -1.707   0.435  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.322   2.457  -1.269  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.844   0.761  -1.562  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.691   1.401   0.111  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.259  -0.565   0.542  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.288  -2.511   1.782  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.124  -3.438   1.901  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.029   1.126  -1.988  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.496   0.388  -1.827  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.463   3.061  -0.737  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.409   4.094   0.997  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.090   4.062   0.398  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.674   3.420   2.049  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.342   0.384  -0.196  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.241   0.644   1.685  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.275  -0.265   1.521  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.788   1.113   0.511  1.00  0.00           H  
HETATM   36  H17 UNL     1      -3.772  -0.485  -1.275  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.993  -2.652  -2.003  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.455  -1.864  -2.671  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.578  -3.324  -1.540  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.956  -2.879   0.386  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.432  -1.694   1.499  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7    8
CONECT    7   25
CONECT    8    9    9   19
CONECT    9   10
CONECT   10   11   26   27
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   17   36
CONECT   17   18   19
CONECT   18   37   38   39
CONECT   19   40   41
END

HMDB0039152
     RDKit          3D
Flavidulol A
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.2184    1.4048   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.0843   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -0.0062   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.7861    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.8398    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -2.0878    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -3.1695    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.3046    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.2308   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.8015   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    2.0963   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    2.1847    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    3.5275    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.9537    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.3550    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -0.6082   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.4977   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -2.4055   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -1.7069    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.4573   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.7607   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.4005    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.5649    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.5108    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -3.4378    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.1264   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    0.3883   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.0606   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    4.0941    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    4.0620    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    3.4197    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.3842   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.6441    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -0.2652    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    1.1131    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.4849   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -2.6518   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -1.8636   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -3.3241   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.8788    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.6938    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  9  3  1  0
 19  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,8,9,12-tetrahydro-4-Methoxy-7,11-dimethyl-1-benzocyclodecenol, 9ci	HMDB

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Weight

258.3554

Monoisotopic Molecular Weight

258.161979948

IUPAC Name

4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

Traditional Name

4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

CAS Registry Number

117568-32-8

SMILES

COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2

InChI Identifier

InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6-

InChI Key

SZKZGGBNARQQFB-HWBZFXJUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039152)

Source

Endogenous

Endogenous (HMDB: HMDB0039152)

Plant

Plant (HMDB: HMDB0039152)

Exogenous

Food

Food (HMDB: HMDB0039152)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0039152)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039152)

Role

Biological role

Energy source (HMDB: HMDB0039152)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039152)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.42 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	81.19 m³·mol⁻¹	ChemAxon
Polarizability	29.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.93	31661259
DarkChem	[M-H]-	164.975	31661259
DeepCCS	[M+H]+	167.208	30932474
DeepCCS	[M-H]-	164.85	30932474
DeepCCS	[M-2H]-	197.736	30932474
DeepCCS	[M+Na]+	173.301	30932474
AllCCS	[M+H]+	160.3	32859911
AllCCS	[M+H-H2O]+	156.5	32859911
AllCCS	[M+NH4]+	163.9	32859911
AllCCS	[M+Na]+	164.9	32859911
AllCCS	[M-H]-	167.2	32859911
AllCCS	[M+Na-2H]-	167.0	32859911
AllCCS	[M+HCOO]-	166.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.17 minutes	32390414
Predicted by Siyang on May 30, 2022	19.6472 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2712.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	604.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	248.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	362.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	760.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	746.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1753.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	673.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1352.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	472.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	393.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	504.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavidulol A	COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2	3068.8	Standard polar	33892256
Flavidulol A	COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2	2138.0	Standard non polar	33892256
Flavidulol A	COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2	2182.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flavidulol A,1TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C2=C1C/C=C(/C)CC/C=C(/C)C2	2226.4	Semi standard non polar	33892256
Flavidulol A,1TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C/C=C(/C)CC/C=C(/C)C2	2458.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0190000000-6dda10666ffedaf91504	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol A GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-5279000000-de0fa6d43992d3cce0a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 10V, Positive-QTOF	splash10-0a4i-0090000000-ba00f41a1ccb98d38d59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 20V, Positive-QTOF	splash10-0a4i-1290000000-e6777b9bbfcdde45f07c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 40V, Positive-QTOF	splash10-0f6x-9670000000-77e88ae5efc79d154c58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 10V, Negative-QTOF	splash10-0a4i-0090000000-affefee28b61b229e56c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 20V, Negative-QTOF	splash10-0a4i-0090000000-67e28d0104d8879ed1e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 40V, Negative-QTOF	splash10-00mo-1290000000-14682476b5ba98f808f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 10V, Negative-QTOF	splash10-0a4i-0090000000-d88245cd28d9cb62ebf1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 20V, Negative-QTOF	splash10-0a4i-0090000000-0727f38d7779873a82c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 40V, Negative-QTOF	splash10-0a4i-1980000000-ec2f57ea0e28ceb621b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 10V, Positive-QTOF	splash10-0a4i-0090000000-623b92cd5842e898c50a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 20V, Positive-QTOF	splash10-0a4i-0090000000-623b92cd5842e898c50a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol A 40V, Positive-QTOF	splash10-0bt9-0920000000-c2e8008a70811e9170a2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018672

KNApSAcK ID

C00056558

Chemspider ID

30777332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752565

PDB ID

Not Available

ChEBI ID

173846

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Flavidulol A (HMDB0039152)

MOL for HMDB0039152 (Flavidulol A)

3D MOL for HMDB0039152 (Flavidulol A)

3D SDF for HMDB0039152 (Flavidulol A)

3D-SDF for HMDB0039152 (Flavidulol A)

PDB for HMDB0039152 (Flavidulol A)

3D PDB for HMDB0039152 (Flavidulol A)

SMILES for HMDB0039152 (Flavidulol A)

INCHI for HMDB0039152 (Flavidulol A)

Structure for HMDB0039152 (Flavidulol A)

3D Structure for HMDB0039152 (Flavidulol A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra